Synthesis, Characterization and Molecular Modeling of Novel Oxoethyl methacrylate Polymers Seray Kayacık Bi̇li̇r, Nevin Çankaya, Mehmet Hanifi Kebi̇roğlu ACS Omega, 2025 The monomer 2-(2-methoxyphenylamino)-2-oxoethyl methacrylate (2MPAEMA) was synthesized and polymerized for the first time into its homopolymer and a copolymer with methyl methacrylate via free-radical polymerization. Structural verification was conducted using FT-IR and NMR spectroscopy, while thermal analysis confirmed the two-stage decomposition of both polymers. Quantum chemical calculations at the B3LYP/LanL2DZ level supported the experimental data, revealing significant intramolecular interactions, electronic delocalization, and thermal stability. The homopolymer exhibited a narrower HOMO-LUMO gap (4.954 eV) than the copolymer (5.207 eV), implying enhanced charge-transport potential. Molecular Electrostatic Potential and Density of States analyses further confirmed well-defined charge distribution and greater orbital overlap in the homopolymer. These results provide new insights into the structure-property relationships of 2MPAEMA-based polymers, highlighting their potential for optoelectronic, sensing, and thermoresponsive applications. Future studies will explore their biological activity and functional performance in targeted environments. FT-IR/NMR, thermal analysis, and DFT collectively indicate that 2MPAEMA polymers are wide-band gap and thermally robust, suggesting their suitability as dielectric matrices or UV-absorbing hosts.
Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses Nevin Çankaya, Mehmet Hanifi Kebiroğlu, Serap Yalcin Azarkan Drug and Chemical Toxicology, 2025 In this study, 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps. In the first step, 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) was obtained. Density functional theory (DFT) calculations were performed to obtain information about the electronic and structural properties of the synthesized molecules. The Raman Spectrum and UV-Visible analysis were calculated using the Gaussian package program. Additionally, Natural Bond Orbital (NBO) Analysis, Electron Localization Function (ELF), Electrostatic Potential Map (ESP), Average Local Ionization Energy (ALIE), and the toxicological properties of the molecules were examined. Simultaneously, molecular docking and dynamic analyses were conducted to investigate the interaction of m-acetamide and 3MPAEA with proteins involved in nuclear receptor signaling pathways, stress response pathways, molecular initiating events, and metabolism, as identified in the protox analysis. The findings aligned with the protox analysis results. The results obtained provide new insights into the electronic and toxicological properties of these molecules.
Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis Nevin Çankaya, Mehmet Hanifi Kebiroglu, Cengiz Soykan Drug and Chemical Toxicology, 2025 In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural and chemical properties of the terpolymers were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, molecular electrostatic potential (MEP) maps, 1H, and 13C NMR spectroscopy, thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), and total electrostatic potential (ESP) analyses. In silico toxicity analyses, a quantitative structure–activity relationship (QSAR) model was used for Toxicity Estimation Software Tool (TEST) and ProTox 3.0, a web-based virtual toxicity laboratory, was used for oral toxicity prediction. Toxicity estimates using TEST showed that both terpolymers exhibited low toxicity profiles. Oral toxicity prediction emphasizes that CMA2OEM-co-DVB-co-VIM may pose a greater risk compared to CMA2OEM-co-DVB-co-AMPS. In addition, experimental thermal characterization of these terpolymers was also performed. These comprehensive analyses have provided significant insights into the potential applications and functional properties of the terpolymers.
Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br) Rebaz obaid kareem, Othman Hamad, Hanifi Kebiroglu, Bast Mohammed Journal of Chemistry Letters, 2024 In this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory. Numerous characteristics, including HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-covalent interaction (NCI) theory, and molecular electrostatic potential (MEP) maps, were determined. The PHS molecule was found to have the biggest softness (0.330 eV-1) and electronegativity (5.117 eV), along with a lower energy gap (3.029 eV). These features point to improved inhibitor efficiency, polarizability, and higher chemical activity. On the other hand, it also implies that compounds with pure PHS are less stable when analyzed through the lens of density functional theory, which results in a greater degree of chemical reactivity.
